3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide

C22H22F3N7O2 — CID 175722224

IUPAC3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide
SMILESCOc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3ccccc3C(F)(F)F)n1)CN(C)CC2
InChIInChI=1S/C22H22F3N7O2/c1-32-8-7-12-10-17(34-2)16(9-13(12)11-32)28-21-29-20(18(19(26)33)30-31-21)27-15-6-4-3-5-14(15)22(23,24)25/h3-6,9-10H,7-8,11H2,1-2H3,(H2,26,33)(H2,27,28,29,31)
InChIKeyXBKPXKFSBVOTDB-UHFFFAOYSA-N
MW473.46 g/mol
LogP3.47
Rot. Bonds6

About 3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide

3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide (PubChem CID 175722224) has the molecular formula C22H22F3N7O2 and a molecular weight of 473.46 g/mol. Its IUPAC name is 3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide
PubChem CID175722224
Molecular FormulaC22H22F3N7O2
Molecular Weight473.46 g/mol
Exact Mass473.18
IUPAC Name3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide
SMILESCOc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3ccccc3C(F)(F)F)n1)CN(C)CC2
InChIInChI=1S/C22H22F3N7O2/c1-32-8-7-12-10-17(34-2)16(9-13(12)11-32)28-21-29-20(18(19(26)33)30-31-21)27-15-6-4-3-5-14(15)22(23,24)25/h3-6,9-10H,7-8,11H2,1-2H3,(H2,26,33)(H2,27,28,29,31)
InChIKeyXBKPXKFSBVOTDB-UHFFFAOYSA-N
XLogP3.47
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide with MolForge

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Related Compounds

3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(methylamino)-1,2,4-triazine-6-carboxamide
CID 175575492
5-[3-(dimethylcarbamoyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175218726
5-anilino-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide
CID 175722274
5-anilino-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175220687
3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-propan-2-ylsulfonylanilino)-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide
CID 175722310
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
CID 163291295
5-(2,6-dimethylanilino)-3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175218927
5-(2-cyanoanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175220780
3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3-methyl-2-pyridinyl)amino]-1,2,4-triazine-6-carboxamide
CID 175220121
5-anilino-3-[(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175218999
2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 168870238
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 170544460

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide (CID 175722224) is 3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide is COc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3ccccc3C(F)(F)F)n1)CN(C)CC2.
What is the InChIKey of 3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide?
The InChIKey is XBKPXKFSBVOTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O2/c1-32-8-7-12-10-17(34-2)16(9-13(12)11-32)28-21-29-20(18(19(26)33)30-31-21)27-15-6-4-3-5-14(15)22(23,24)25/h3-6,9-10H,7-8,11H2,1-2H3,(H2,26,33)(H2,27,28,29,31).
What are the key properties of 3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide?
3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide has a molecular weight of 473.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 175722224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).